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05 Clustering - solution

03_Clustering

This exercise shows how to perform hierarchical clustering using molecule fingerprints and create an interactive view to pick interesting clusters. Chemical structures were extracted from this publication: https://doi.org/10.1021/acs.jmedchem.9b01658​

03_ClusteringThis exercise shows how to perform hierarchical clustering based on molecular fingerprints and create an interactive view to pick interesting clusters. Chemical structures are extracted from this publication: https://doi.org/10.1021/acs.jmedchem.9b01658​ filter missingcompoundsCanonicalizeRead input data DuplicateRow Filter Renderer to Image RDKit DescriptorCalculation Row Filter Pick compounds RDKit Fingerprint Bit VectorDistances Hierarchical Clustering(DistMatrix) RDKit Canon SMILES Set clusterthreshold Pick interestingcluster Column Filter Table Reader Table Writer 03_ClusteringThis exercise shows how to perform hierarchical clustering based on molecular fingerprints and create an interactive view to pick interesting clusters. Chemical structures are extracted from this publication: https://doi.org/10.1021/acs.jmedchem.9b01658​ filter missingcompoundsCanonicalizeRead input data DuplicateRow Filter Renderer to Image RDKit DescriptorCalculation Row Filter Pick compounds RDKit Fingerprint Bit VectorDistances Hierarchical Clustering(DistMatrix) RDKit Canon SMILES Set clusterthreshold Pick interestingcluster Column Filter Table Reader Table Writer

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Created by: glandrum
Created at: 2020-05-19
On NodePit since: 2024-02-22
Last update: 2024-04-26
Created with KNIME version: v4.7.5
Tags: Hierarchical ClusteringBit Vector DistancesMolecule DescriptorsInteractive SelectionChemistryLife SciencesEducation

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